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- W2024192619 endingPage "71" @default.
- W2024192619 startingPage "55" @default.
- W2024192619 abstract "The vibrational spectroscopic force field spasiba (Spectroscopic Potential Algorithm for SImulating Biomolecular conformational Adaptability), which has been shown to exhibit unique properties over the whole molecular potential energy surface rather than in the vicinity of minima (as current force fields do), has been developed for a series of model compounds related to the lipid component of biological membranes. The structures, relative energies and vibrational spectra of several phosphate anions, acetylcholine cations, phosphorylcholine and some of their deuterated analogs have been investigated in detail. In particular, the root mean square deviation of 11 cm−1 between the observed and the calculated vibrational frequency lends some confidence to the expectation that this force field will give meaningful results when used in molecular dynamics simulations." @default.
- W2024192619 created "2016-06-24" @default.
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- W2024192619 date "1996-10-01" @default.
- W2024192619 modified "2023-09-26" @default.
- W2024192619 title "The spasiba force field of model compounds related to lipids of biomembranes" @default.
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- W2024192619 doi "https://doi.org/10.1016/s0022-2860(96)09243-5" @default.
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